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Theoretical study on the mechanism of the gas‐phase reaction of diborane(3) anion with carbon disulfide
Author(s) -
Qu Zhengwang,
Zhu Hui,
Li Zesheng,
Zhang Qiyuan
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1171
Subject(s) - diborane , chemistry , hydride , gas phase , ion , boron , transition state , potential energy surface , reaction mechanism , kinetic energy , computational chemistry , carbon disulfide , ab initio , organic chemistry , catalysis , hydrogen , physics , quantum mechanics
The complex potential energy surface of the gas‐phase reaction of HB(H)BH − with CS 2 to give three low‐lying products [ B 2 H 3 S ] − + CS , [ BH 2 CS ] − + HBS , and [ BH 3 CS ]+ BS − , involving nine [B 2 H 3 CS 2 ] − isomers and 12 transition states, has been investigated at the CCSD(T)/6‐311++G(d,p)//B3LYP/6‐311++G(d,p) level. Our calculations are in harmony with the recent experimental and theoretical results, and reveal some new bonding and kinetic features of this reaction system. Our theoretical results may help the further identification of the products [ BH 2 CS ] − + HBS and [ BH 3 CS ]+ BS − and may provide useful information on the chemical behaviors of other electron‐deficient boron hydride anions. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 414–419, 2002